1572-0041 Screening compound: 5-(3-ethyl-3-methyl-3,4-dihydro-1-isoquinolinyl)-2,3-bis(4-methylphenyl)-2H-1,2,3,4-tetraazol-3-ium

1572-0041 Screening compound: 5-(3-ethyl-3-methyl-3,4-dihydro-1-isoquinolinyl)-2,3-bis(4-methylphenyl)-2H-1,2,3,4-tetraazol-3-ium
1572-0041 Screening compound: 5-(3-ethyl-3-methyl-3,4-dihydro-1-isoquinolinyl)-2,3-bis(4-methylphenyl)-2H-1,2,3,4-tetraazol-3-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 1572-0041
5-(3-ethyl-3-methyl-3,4-dihydro-1-isoquinolinyl)-2,3-bis(4-methylphenyl)-2H-1,2,3,4-tetraazol-3-ium

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

1572-0041

Molecular Formula

C27H28N5 (C27 H28 N5)

Compound Name

5-(3-ethyl-3-methyl-3,4-dihydro-1-isoquinolinyl)-2,3-bis(4-methylphenyl)-2H-1,2,3,4-tetraazol-3-ium

IUPAC name

5-(3-ethyl-3-methyl-34-dihydroisoquinolin-1-yl)-23-bis(4-methylphenyl)-3H-12lambda534-tetrazol-2-ylium

SMILES

CCC(C)(C1)N=C(c2nn(-c3ccc(C)cc3)[n+](-c3ccc(C)cc3)n2)c2c1cccc2

InChI

InChI=1S/C27H28N5/c1-5-27(4)18-21-8-6-7-9-24(21)25(28-27)26-29-31(22-14-10-19(2)11-15-22)32(30-26)23-16-12-20(3)13-17-23/h6-17H,5,18H2,1-4H3/q+1/t27-/m0/s1

InChI Key

OFODZNPZZDFYLZ-MHZLTWQESA-N

MDL Number (MFCD)

MFCD00688302

Chemical and Physical Properties

Saltdata

ClO4-

Molecular Weight

422.55

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.538

Distribution Coefficient, logD

3.995

Water Solubility, LogSw

-6.06

Polar Surface Area

37.784

Acid Dissociation Constant (pKa)

24.78

Base Dissociation Constant (pKb)

9.94

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.90

1572-0041 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 1572-0041 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1572-0041?
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What is the minimum amount of 1572-0041 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1572-0041
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1572-0041
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 1572-0041 available by request